sodium 2,6-dioxo-5-phenyl-5-prop-2-enylpyrimidin-4-olate

C13H11N2NaO3 — CID 138400231

IUPACsodium 2,6-dioxo-5-phenyl-5-prop-2-enylpyrimidin-4-olate
SMILESC=CCC1(c2ccccc2)C(=O)NC(=O)N=C1[O-].[Na+]
InChIInChI=1S/C13H12N2O3.Na/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17;/h2-7H,1,8H2,(H2,14,15,16,17,18);/q;+1/p-1
InChIKeyCTFGGXMYTNQPLB-UHFFFAOYSA-M
MW266.23 g/mol
LogP-2.49
Rot. Bonds3

About sodium 2,6-dioxo-5-phenyl-5-prop-2-enylpyrimidin-4-olate

sodium 2,6-dioxo-5-phenyl-5-prop-2-enylpyrimidin-4-olate (PubChem CID 138400231) has the molecular formula C13H11N2NaO3 and a molecular weight of 266.23 g/mol. Its IUPAC name is sodium 2,6-dioxo-5-phenyl-5-prop-2-enylpyrimidin-4-olate.

Molecular Properties

Compound Namesodium 2,6-dioxo-5-phenyl-5-prop-2-enylpyrimidin-4-olate
PubChem CID138400231
Molecular FormulaC13H11N2NaO3
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Namesodium 2,6-dioxo-5-phenyl-5-prop-2-enylpyrimidin-4-olate
SMILESC=CCC1(c2ccccc2)C(=O)NC(=O)N=C1[O-].[Na+]
InChIInChI=1S/C13H12N2O3.Na/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17;/h2-7H,1,8H2,(H2,14,15,16,17,18);/q;+1/p-1
InChIKeyCTFGGXMYTNQPLB-UHFFFAOYSA-M
XLogP-2.49
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 5-2.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2,6-dioxo-5-phenyl-5-prop-2-enylpyrimidin-4-olate?
The IUPAC name of sodium 2,6-dioxo-5-phenyl-5-prop-2-enylpyrimidin-4-olate (CID 138400231) is sodium 2,6-dioxo-5-phenyl-5-prop-2-enylpyrimidin-4-olate.
What is the SMILES notation for sodium 2,6-dioxo-5-phenyl-5-prop-2-enylpyrimidin-4-olate?
The canonical SMILES for sodium 2,6-dioxo-5-phenyl-5-prop-2-enylpyrimidin-4-olate is C=CCC1(c2ccccc2)C(=O)NC(=O)N=C1[O-].[Na+].
What is the InChIKey of sodium 2,6-dioxo-5-phenyl-5-prop-2-enylpyrimidin-4-olate?
The InChIKey is CTFGGXMYTNQPLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12N2O3.Na/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17;/h2-7H,1,8H2,(H2,14,15,16,17,18);/q;+1/p-1.
What are the key properties of sodium 2,6-dioxo-5-phenyl-5-prop-2-enylpyrimidin-4-olate?
sodium 2,6-dioxo-5-phenyl-5-prop-2-enylpyrimidin-4-olate has a molecular weight of 266.23 g/mol, XLogP of -2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,6-dioxo-5-phenyl-5-prop-2-enylpyrimidin-4-olate is sourced from PubChem (CID 138400231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).